REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ax8_1_A DATA FIRST_RESID 3 DATA SEQUENCE IQKVQDDTKT LIKTIVTRIN DIXXXXXXXX XXXXXXLDFI PGLHPILTLS DATA SEQUENCE KMDQTLAVYQ QILTSMPSRN VIQISNDLEN LRDLLHVLAF SKScHLPEAS DATA SEQUENCE GLETLDSLGG VLEASGYSTE VVALSRLQGS LQDMLWQLDL SPGc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.127 176.117 0.017 0.000 1.063 3 I CA 0.000 61.313 61.300 0.022 0.000 1.566 3 I CB 0.000 38.007 38.000 0.012 0.000 1.214 4 Q N 1.883 121.691 119.800 0.014 0.000 2.119 4 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 4 Q C 1.672 177.680 176.000 0.014 0.000 0.972 4 Q CA 1.924 57.735 55.803 0.012 0.000 0.847 4 Q CB 0.093 28.837 28.738 0.011 0.000 0.903 4 Q HN 0.309 nan 8.270 nan 0.000 0.433 5 K N -0.490 119.920 120.400 0.016 0.000 2.217 5 K HA 0.016 4.337 4.320 0.000 0.000 0.202 5 K C 2.028 178.639 176.600 0.018 0.000 1.051 5 K CA 0.821 57.118 56.287 0.016 0.000 0.952 5 K CB -0.542 31.968 32.500 0.017 0.000 0.736 5 K HN 0.143 nan 8.250 nan 0.000 0.453 6 V N 1.911 121.839 119.914 0.023 0.000 2.307 6 V HA -0.242 3.878 4.120 0.000 0.000 0.245 6 V C 2.395 178.499 176.094 0.018 0.000 1.045 6 V CA 1.643 63.958 62.300 0.025 0.000 1.024 6 V CB -0.467 31.378 31.823 0.036 0.000 0.651 6 V HN 0.353 nan 8.190 nan 0.000 0.449 7 Q N -0.468 119.340 119.800 0.014 0.000 2.084 7 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 7 Q C 2.053 178.059 176.000 0.010 0.000 0.978 7 Q CA 1.699 57.507 55.803 0.009 0.000 0.844 7 Q CB -0.246 28.496 28.738 0.007 0.000 0.898 7 Q HN 0.619 nan 8.270 nan 0.000 0.426 8 D N 0.822 121.229 120.400 0.012 0.000 2.117 8 D HA -0.139 4.501 4.640 0.000 0.000 0.197 8 D C 1.325 177.631 176.300 0.010 0.000 0.987 8 D CA 1.124 55.131 54.000 0.012 0.000 0.829 8 D CB -0.217 40.590 40.800 0.012 0.000 0.961 8 D HN 0.170 nan 8.370 nan 0.000 0.460 9 D N -0.331 120.075 120.400 0.011 0.000 2.178 9 D HA -0.062 4.578 4.640 0.000 0.000 0.202 9 D C 1.922 178.227 176.300 0.007 0.000 0.974 9 D CA 0.896 54.901 54.000 0.009 0.000 0.841 9 D CB -0.234 40.573 40.800 0.011 0.000 0.953 9 D HN 0.162 nan 8.370 nan 0.000 0.478 10 T N 0.257 114.815 114.554 0.007 0.000 2.770 10 T HA -0.106 4.244 4.350 0.000 0.000 0.263 10 T C 1.849 176.550 174.700 0.002 0.000 1.039 10 T CA 0.977 63.079 62.100 0.004 0.000 1.142 10 T CB 0.019 68.888 68.868 0.001 0.000 0.868 10 T HN 0.120 nan 8.240 nan 0.000 0.435 11 K N 0.612 121.015 120.400 0.005 0.000 2.063 11 K HA -0.151 4.169 4.320 0.000 0.000 0.208 11 K C 2.309 178.914 176.600 0.009 0.000 1.048 11 K CA 1.613 57.905 56.287 0.009 0.000 0.928 11 K CB -0.292 32.217 32.500 0.015 0.000 0.713 11 K HN 0.209 nan 8.250 nan 0.000 0.442 12 T N 1.777 116.335 114.554 0.008 0.000 2.674 12 T HA -0.158 4.192 4.350 0.000 0.000 0.265 12 T C 1.657 176.358 174.700 0.002 0.000 1.039 12 T CA 1.350 63.453 62.100 0.006 0.000 1.150 12 T CB -0.263 68.608 68.868 0.006 0.000 0.864 12 T HN 0.187 nan 8.240 nan 0.000 0.427 13 L N 1.050 122.274 121.223 0.001 0.000 2.079 13 L HA 0.012 4.352 4.340 0.000 0.000 0.210 13 L C 2.114 178.980 176.870 -0.007 0.000 1.081 13 L CA 1.480 56.318 54.840 -0.003 0.000 0.752 13 L CB -0.701 41.357 42.059 -0.003 0.000 0.896 13 L HN 0.298 nan 8.230 nan 0.000 0.433 14 I N -0.636 119.930 120.570 -0.006 0.000 2.226 14 I HA -0.324 3.846 4.170 0.000 0.000 0.245 14 I C 2.415 178.527 176.117 -0.008 0.000 1.100 14 I CA 1.404 62.699 61.300 -0.010 0.000 1.374 14 I CB -0.379 37.616 38.000 -0.007 0.000 1.057 14 I HN 0.268 nan 8.210 nan 0.000 0.413 15 K N 0.148 120.548 120.400 -0.000 0.000 2.063 15 K HA -0.152 4.168 4.320 0.000 0.000 0.208 15 K C 2.086 178.683 176.600 -0.005 0.000 1.048 15 K CA 1.881 58.169 56.287 0.002 0.000 0.928 15 K CB -0.435 32.069 32.500 0.007 0.000 0.713 15 K HN 0.320 nan 8.250 nan 0.000 0.442 16 T N 1.981 116.531 114.554 -0.006 0.000 2.684 16 T HA -0.118 4.232 4.350 0.000 0.000 0.267 16 T C 1.945 176.635 174.700 -0.016 0.000 1.036 16 T CA 1.297 63.391 62.100 -0.009 0.000 1.148 16 T CB -0.204 68.659 68.868 -0.008 0.000 0.863 16 T HN 0.168 nan 8.240 nan 0.000 0.436 17 I N 0.728 121.286 120.570 -0.021 0.000 2.315 17 I HA -0.096 4.074 4.170 0.000 0.000 0.248 17 I C 2.413 178.507 176.117 -0.038 0.000 1.117 17 I CA 0.706 61.987 61.300 -0.032 0.000 1.404 17 I CB -0.475 37.500 38.000 -0.040 0.000 1.071 17 I HN 0.086 nan 8.210 nan 0.000 0.419 18 V N 0.611 120.506 119.914 -0.031 0.000 2.427 18 V HA -0.242 3.878 4.120 0.000 0.000 0.248 18 V C 2.511 178.589 176.094 -0.026 0.000 1.051 18 V CA 2.331 64.612 62.300 -0.031 0.000 1.048 18 V CB -0.823 30.990 31.823 -0.017 0.000 0.666 18 V HN 0.449 nan 8.190 nan 0.000 0.456 19 T N -0.451 114.092 114.554 -0.018 0.000 2.777 19 T HA -0.187 4.163 4.350 0.000 0.000 0.266 19 T C 2.048 176.738 174.700 -0.018 0.000 1.040 19 T CA 1.614 63.705 62.100 -0.015 0.000 1.141 19 T CB -0.234 68.628 68.868 -0.010 0.000 0.868 19 T HN 0.406 nan 8.240 nan 0.000 0.444 20 R N 0.671 121.159 120.500 -0.020 0.000 2.105 20 R HA -0.025 4.315 4.340 0.000 0.000 0.239 20 R C 2.246 178.531 176.300 -0.025 0.000 1.135 20 R CA 1.345 57.432 56.100 -0.021 0.000 0.967 20 R CB -0.412 29.875 30.300 -0.022 0.000 0.861 20 R HN 0.394 nan 8.270 nan 0.000 0.442 21 I N 1.024 121.574 120.570 -0.033 0.000 2.353 21 I HA -0.243 3.927 4.170 0.000 0.000 0.248 21 I C 1.781 177.879 176.117 -0.033 0.000 1.119 21 I CA 0.775 62.051 61.300 -0.040 0.000 1.417 21 I CB -0.393 37.572 38.000 -0.058 0.000 1.078 21 I HN 0.240 nan 8.210 nan 0.000 0.421 22 N N 1.192 119.875 118.700 -0.029 0.000 2.039 22 N HA -0.190 4.550 4.740 0.000 0.000 0.193 22 N C 1.403 176.902 175.510 -0.018 0.000 1.044 22 N CA 1.601 54.636 53.050 -0.025 0.000 0.847 22 N CB -0.566 37.909 38.487 -0.021 0.000 1.030 22 N HN 0.269 nan 8.380 nan 0.000 0.422 23 D N 0.969 121.360 120.400 -0.016 0.000 2.228 23 D HA -0.075 4.565 4.640 0.000 0.000 0.203 23 D C 1.173 177.467 176.300 -0.010 0.000 0.988 23 D CA 0.377 54.370 54.000 -0.012 0.000 0.864 23 D CB -0.133 40.660 40.800 -0.010 0.000 0.928 23 D HN 0.330 nan 8.370 nan 0.000 0.469 40 D N 0.867 121.012 120.400 -0.425 0.000 2.144 40 D HA -0.043 4.597 4.640 0.000 0.000 0.199 40 D C 1.087 177.031 176.300 -0.592 0.000 0.984 40 D CA 1.878 55.480 54.000 -0.663 0.000 0.834 40 D CB 0.148 40.216 40.800 -1.220 0.000 0.955 40 D HN 0.316 nan 8.370 nan 0.000 0.465 41 F N 0.255 120.197 119.950 -0.014 0.000 2.698 41 F HA 0.322 4.849 4.527 0.000 0.000 0.304 41 F C 0.761 176.560 175.800 -0.003 0.000 1.108 41 F CA -1.017 56.981 58.000 -0.004 0.000 1.263 41 F CB -0.242 38.758 39.000 0.001 0.000 1.013 41 F HN -0.192 nan 8.300 nan 0.000 0.532 42 I N 5.757 126.371 120.570 0.075 0.000 2.742 42 I HA 0.050 4.220 4.170 0.000 0.000 0.287 42 I C -1.708 174.453 176.117 0.073 0.000 1.186 42 I CA -1.518 59.809 61.300 0.046 0.000 1.417 42 I CB 0.615 38.593 38.000 -0.036 0.000 1.377 42 I HN -0.092 nan 8.210 nan 0.000 0.556 43 P HA 0.106 nan 4.420 nan 0.000 0.268 43 P C -0.062 177.295 177.300 0.096 0.000 1.204 43 P CA -0.176 62.979 63.100 0.091 0.000 0.768 43 P CB 0.574 32.324 31.700 0.083 0.000 0.842 44 G N 2.501 111.367 108.800 0.111 0.000 2.634 44 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 44 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 44 G C -0.050 174.934 174.900 0.140 0.000 1.205 44 G CA -0.900 44.298 45.100 0.164 0.000 0.884 44 G HN 0.488 nan 8.290 nan 0.000 0.549 45 L N 1.809 123.121 121.223 0.149 0.000 2.536 45 L HA 0.095 4.435 4.340 0.000 0.000 0.282 45 L C 1.197 178.087 176.870 0.033 0.000 1.147 45 L CA 0.096 54.961 54.840 0.042 0.000 0.936 45 L CB -0.528 41.427 42.059 -0.173 0.000 1.279 45 L HN 1.040 nan 8.230 nan 0.000 0.461 46 H N 1.943 121.010 119.070 -0.005 0.000 2.518 46 H HA -0.142 4.414 4.556 -0.000 0.000 0.320 46 H C -2.198 173.132 175.328 0.003 0.000 1.041 46 H CA -0.156 55.890 56.048 -0.004 0.000 1.129 46 H CB -1.440 28.308 29.762 -0.024 0.000 1.453 46 H HN 0.437 nan 8.280 nan 0.000 0.399 47 P HA 0.079 nan 4.420 nan 0.000 0.264 47 P C 0.552 177.769 177.300 -0.137 0.000 1.236 47 P CA 0.416 63.397 63.100 -0.198 0.000 0.811 47 P CB 0.742 32.418 31.700 -0.040 0.000 0.840 48 I N 3.251 123.721 120.570 -0.166 0.000 4.575 48 I HA 0.161 4.331 4.170 0.000 0.000 0.212 48 I C 1.810 177.857 176.117 -0.116 0.000 1.552 48 I CA -0.735 60.514 61.300 -0.085 0.000 1.147 48 I CB -0.088 37.906 38.000 -0.009 0.000 1.680 48 I HN 0.100 nan 8.210 nan 0.000 0.682 49 L N -1.675 119.491 121.223 -0.095 0.000 2.537 49 L HA 0.253 4.593 4.340 0.000 0.000 0.224 49 L C 1.089 177.893 176.870 -0.111 0.000 1.065 49 L CA 0.095 54.859 54.840 -0.127 0.000 0.860 49 L CB -1.823 40.174 42.059 -0.104 0.000 1.086 49 L HN 0.610 nan 8.230 nan 0.000 0.482 50 T N -2.155 112.351 114.554 -0.080 0.000 2.847 50 T HA 0.445 4.795 4.350 0.000 0.000 0.279 50 T C 1.262 175.909 174.700 -0.088 0.000 0.984 50 T CA -0.518 61.538 62.100 -0.074 0.000 0.988 50 T CB 0.978 69.814 68.868 -0.054 0.000 1.040 50 T HN 0.129 nan 8.240 nan 0.000 0.528 51 L N 0.558 121.726 121.223 -0.092 0.000 2.131 51 L HA -0.075 4.265 4.340 0.000 0.000 0.210 51 L C 3.021 179.818 176.870 -0.122 0.000 1.092 51 L CA 0.974 55.749 54.840 -0.108 0.000 0.759 51 L CB -0.696 41.294 42.059 -0.115 0.000 0.903 51 L HN 0.733 nan 8.230 nan 0.000 0.435 52 S N -0.234 115.395 115.700 -0.117 0.000 2.387 52 S HA -0.127 4.343 4.470 0.000 0.000 0.226 52 S C 1.960 176.521 174.600 -0.065 0.000 1.026 52 S CA 1.103 59.234 58.200 -0.114 0.000 0.972 52 S CB 0.013 63.141 63.200 -0.120 0.000 0.814 52 S HN 0.355 nan 8.310 nan 0.000 0.477 53 K N 0.891 121.260 120.400 -0.051 0.000 2.097 53 K HA 0.085 4.405 4.320 0.000 0.000 0.205 53 K C 2.158 178.704 176.600 -0.090 0.000 1.050 53 K CA 1.035 57.301 56.287 -0.034 0.000 0.938 53 K CB -0.191 32.294 32.500 -0.026 0.000 0.718 53 K HN 0.327 nan 8.250 nan 0.000 0.442 54 M N 0.540 120.085 119.600 -0.092 0.000 2.086 54 M HA -0.210 4.270 4.480 0.000 0.000 0.261 54 M C 1.906 178.178 176.300 -0.047 0.000 1.067 54 M CA 1.755 57.004 55.300 -0.085 0.000 1.116 54 M CB -0.430 32.120 32.600 -0.083 0.000 1.348 54 M HN 0.128 nan 8.290 nan 0.000 0.407 55 D N 0.030 120.409 120.400 -0.036 0.000 2.097 55 D HA -0.232 4.408 4.640 0.000 0.000 0.195 55 D C 1.994 178.309 176.300 0.024 0.000 0.989 55 D CA 1.407 55.414 54.000 0.013 0.000 0.827 55 D CB -0.017 40.786 40.800 0.005 0.000 0.966 55 D HN 0.216 nan 8.370 nan 0.000 0.456 56 Q N -0.254 119.551 119.800 0.008 0.000 2.170 56 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 56 Q C 1.813 177.824 176.000 0.018 0.000 0.976 56 Q CA 1.959 57.782 55.803 0.032 0.000 0.858 56 Q CB -0.625 28.149 28.738 0.061 0.000 0.907 56 Q HN 0.250 nan 8.270 nan 0.000 0.433 57 T N 0.634 115.155 114.554 -0.055 0.000 2.770 57 T HA -0.004 4.346 4.350 0.000 0.000 0.263 57 T C 1.657 176.342 174.700 -0.025 0.000 1.039 57 T CA 1.159 63.174 62.100 -0.141 0.000 1.142 57 T CB -0.192 68.531 68.868 -0.243 0.000 0.868 57 T HN 0.232 nan 8.240 nan 0.000 0.435 58 L N 0.941 122.209 121.223 0.076 0.000 2.083 58 L HA -0.100 4.240 4.340 0.000 0.000 0.209 58 L C 3.051 179.989 176.870 0.112 0.000 1.083 58 L CA 1.197 56.132 54.840 0.158 0.000 0.752 58 L CB -0.722 41.395 42.059 0.097 0.000 0.899 58 L HN 0.254 nan 8.230 nan 0.000 0.433 59 A N -0.396 122.457 122.820 0.055 0.000 1.933 59 A HA -0.129 4.191 4.320 0.000 0.000 0.218 59 A C 2.324 179.918 177.584 0.018 0.000 1.175 59 A CA 1.600 53.660 52.037 0.038 0.000 0.628 59 A CB -0.668 18.351 19.000 0.031 0.000 0.814 59 A HN 0.209 nan 8.150 nan 0.000 0.444 60 V N -1.554 118.341 119.914 -0.031 0.000 2.453 60 V HA -0.220 3.900 4.120 0.000 0.000 0.247 60 V C 2.321 178.360 176.094 -0.091 0.000 1.048 60 V CA 1.638 63.882 62.300 -0.093 0.000 1.049 60 V CB -0.965 30.756 31.823 -0.169 0.000 0.672 60 V HN 0.641 nan 8.190 nan 0.000 0.457 61 Y N 0.650 120.957 120.300 0.011 0.000 2.200 61 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 61 Y C 2.676 178.578 175.900 0.003 0.000 1.137 61 Y CA 1.311 59.413 58.100 0.004 0.000 1.163 61 Y CB -0.614 37.843 38.460 -0.005 0.000 0.988 61 Y HN 0.294 nan 8.280 nan 0.000 0.518 62 Q N -0.207 119.687 119.800 0.157 0.000 2.096 62 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 62 Q C 2.157 178.193 176.000 0.060 0.000 0.982 62 Q CA 1.710 57.565 55.803 0.087 0.000 0.850 62 Q CB -0.242 28.530 28.738 0.058 0.000 0.901 62 Q HN 0.615 nan 8.270 nan 0.000 0.422 63 Q N 0.074 119.902 119.800 0.046 0.000 2.124 63 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 63 Q C 2.084 178.105 176.000 0.036 0.000 0.977 63 Q CA 0.971 56.791 55.803 0.028 0.000 0.850 63 Q CB -0.034 28.711 28.738 0.012 0.000 0.901 63 Q HN 0.448 nan 8.270 nan 0.000 0.429 64 I N 0.610 121.213 120.570 0.055 0.000 2.163 64 I HA -0.282 3.889 4.170 0.000 0.000 0.240 64 I C 2.143 178.298 176.117 0.063 0.000 1.081 64 I CA 1.059 62.397 61.300 0.065 0.000 1.353 64 I CB -0.262 37.803 38.000 0.107 0.000 1.054 64 I HN 0.198 nan 8.210 nan 0.000 0.407 65 L N 0.079 121.347 121.223 0.075 0.000 2.191 65 L HA -0.183 4.157 4.340 0.000 0.000 0.212 65 L C 2.408 179.298 176.870 0.033 0.000 1.103 65 L CA 1.301 56.172 54.840 0.051 0.000 0.769 65 L CB -1.079 41.008 42.059 0.046 0.000 0.908 65 L HN 0.304 nan 8.230 nan 0.000 0.438 66 T N -1.031 113.543 114.554 0.032 0.000 2.995 66 T HA -0.090 4.261 4.350 0.000 0.000 0.269 66 T C 1.944 176.655 174.700 0.019 0.000 1.091 66 T CA 1.332 63.445 62.100 0.021 0.000 1.128 66 T CB -0.065 68.814 68.868 0.018 0.000 0.891 66 T HN 0.495 nan 8.240 nan 0.000 0.492 67 S N 1.464 117.178 115.700 0.022 0.000 2.593 67 S HA 0.145 4.615 4.470 0.000 0.000 0.217 67 S C 0.931 175.543 174.600 0.019 0.000 0.966 67 S CA -0.451 57.760 58.200 0.019 0.000 0.914 67 S CB -0.592 62.620 63.200 0.020 0.000 0.776 67 S HN 0.633 nan 8.310 nan 0.000 0.523 68 M N 0.465 120.077 119.600 0.021 0.000 3.568 68 M HA 0.501 4.981 4.480 0.000 0.000 0.386 68 M C -3.153 173.156 176.300 0.015 0.000 1.765 68 M CA -1.646 53.666 55.300 0.019 0.000 0.568 68 M CB 1.072 33.687 32.600 0.024 0.000 1.428 68 M HN -0.190 nan 8.290 nan 0.000 0.493 69 P HA 0.293 nan 4.420 nan 0.000 0.269 69 P C -0.371 176.933 177.300 0.007 0.000 1.209 69 P CA 0.401 63.506 63.100 0.009 0.000 0.776 69 P CB 1.375 33.079 31.700 0.007 0.000 0.876 70 S N 0.838 116.541 115.700 0.005 0.000 2.655 70 S HA 0.291 4.761 4.470 0.000 0.000 0.266 70 S C 0.934 175.534 174.600 0.001 0.000 1.149 70 S CA -0.895 57.307 58.200 0.003 0.000 0.818 70 S CB 1.395 64.598 63.200 0.004 0.000 1.130 70 S HN 0.427 nan 8.310 nan 0.000 0.476 71 R N 0.610 121.110 120.500 0.000 0.000 2.081 71 R HA -0.048 4.292 4.340 0.000 0.000 0.235 71 R C 1.348 177.646 176.300 -0.004 0.000 1.131 71 R CA 2.380 58.479 56.100 -0.002 0.000 0.960 71 R CB -0.695 29.604 30.300 -0.002 0.000 0.856 71 R HN 0.772 nan 8.270 nan 0.000 0.436 72 N N -0.804 117.894 118.700 -0.005 0.000 2.333 72 N HA -0.054 4.686 4.740 0.000 0.000 0.178 72 N C 1.530 177.034 175.510 -0.010 0.000 1.018 72 N CA 0.676 53.721 53.050 -0.008 0.000 0.882 72 N CB 0.179 38.660 38.487 -0.010 0.000 0.984 72 N HN -0.050 nan 8.380 nan 0.000 0.434 73 V N 1.044 120.954 119.914 -0.006 0.000 2.358 73 V HA -0.129 3.991 4.120 0.000 0.000 0.246 73 V C 1.954 178.046 176.094 -0.003 0.000 1.047 73 V CA 1.290 63.587 62.300 -0.005 0.000 1.035 73 V CB -0.367 31.457 31.823 0.002 0.000 0.658 73 V HN 0.288 nan 8.190 nan 0.000 0.452 74 I N -0.348 120.221 120.570 -0.001 0.000 2.286 74 I HA -0.294 3.876 4.170 0.000 0.000 0.248 74 I C 2.611 178.725 176.117 -0.004 0.000 1.115 74 I CA 1.701 63.000 61.300 -0.001 0.000 1.392 74 I CB -0.312 37.687 38.000 -0.001 0.000 1.065 74 I HN 0.400 nan 8.210 nan 0.000 0.418 75 Q N 1.292 121.088 119.800 -0.006 0.000 2.020 75 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 75 Q C 2.396 178.389 176.000 -0.011 0.000 0.982 75 Q CA 1.856 57.654 55.803 -0.008 0.000 0.838 75 Q CB -0.052 28.680 28.738 -0.009 0.000 0.899 75 Q HN 0.492 nan 8.270 nan 0.000 0.423 76 I N 0.245 120.807 120.570 -0.015 0.000 2.226 76 I HA -0.260 3.910 4.170 0.000 0.000 0.245 76 I C 2.619 178.727 176.117 -0.015 0.000 1.100 76 I CA 1.014 62.301 61.300 -0.021 0.000 1.374 76 I CB -0.317 37.664 38.000 -0.032 0.000 1.057 76 I HN 0.211 nan 8.210 nan 0.000 0.413 77 S N 0.470 116.166 115.700 -0.006 0.000 2.383 77 S HA -0.228 4.242 4.470 0.000 0.000 0.229 77 S C 1.928 176.528 174.600 0.000 0.000 1.030 77 S CA 1.661 59.863 58.200 0.003 0.000 1.002 77 S CB -0.474 62.731 63.200 0.008 0.000 0.829 77 S HN 0.455 nan 8.310 nan 0.000 0.467 78 N N 0.334 119.031 118.700 -0.004 0.000 2.142 78 N HA -0.124 4.616 4.740 0.000 0.000 0.186 78 N C 1.048 176.553 175.510 -0.007 0.000 1.023 78 N CA 1.387 54.434 53.050 -0.006 0.000 0.852 78 N CB -0.189 38.293 38.487 -0.007 0.000 0.998 78 N HN 0.375 nan 8.380 nan 0.000 0.424 79 D N 0.925 121.319 120.400 -0.009 0.000 2.144 79 D HA -0.125 4.515 4.640 0.000 0.000 0.199 79 D C 2.001 178.296 176.300 -0.007 0.000 0.984 79 D CA 0.516 54.510 54.000 -0.010 0.000 0.834 79 D CB -0.170 40.621 40.800 -0.015 0.000 0.955 79 D HN 0.214 nan 8.370 nan 0.000 0.465 80 L N 0.887 122.107 121.223 -0.005 0.000 2.131 80 L HA -0.156 4.184 4.340 0.000 0.000 0.210 80 L C 2.224 179.100 176.870 0.010 0.000 1.092 80 L CA 1.383 56.226 54.840 0.005 0.000 0.759 80 L CB -0.489 41.580 42.059 0.017 0.000 0.903 80 L HN -0.102 nan 8.230 nan 0.000 0.435 81 E N -0.475 119.726 120.200 0.003 0.000 2.106 81 E HA -0.154 4.196 4.350 0.000 0.000 0.192 81 E C 1.946 178.541 176.600 -0.008 0.000 0.984 81 E CA 0.996 57.393 56.400 -0.006 0.000 0.806 81 E CB -0.110 29.582 29.700 -0.013 0.000 0.750 81 E HN 0.394 nan 8.360 nan 0.000 0.458 82 N N -0.001 118.695 118.700 -0.006 0.000 2.244 82 N HA -0.124 4.616 4.740 0.000 0.000 0.183 82 N C 1.611 177.124 175.510 0.004 0.000 1.016 82 N CA 0.621 53.668 53.050 -0.005 0.000 0.866 82 N CB -0.234 38.249 38.487 -0.006 0.000 0.980 82 N HN 0.187 nan 8.380 nan 0.000 0.430 83 L N 1.546 122.773 121.223 0.008 0.000 2.072 83 L HA 0.030 4.370 4.340 0.000 0.000 0.205 83 L C 2.151 179.042 176.870 0.035 0.000 1.079 83 L CA 1.364 56.212 54.840 0.014 0.000 0.752 83 L CB -0.299 41.764 42.059 0.007 0.000 0.906 83 L HN -0.034 nan 8.230 nan 0.000 0.436 84 R N -0.383 120.144 120.500 0.044 0.000 2.081 84 R HA -0.164 4.176 4.340 0.000 0.000 0.235 84 R C 1.892 178.271 176.300 0.132 0.000 1.131 84 R CA 1.539 57.694 56.100 0.092 0.000 0.960 84 R CB -0.504 29.832 30.300 0.060 0.000 0.856 84 R HN 0.419 nan 8.270 nan 0.000 0.436 85 D N 0.840 121.265 120.400 0.042 0.000 2.092 85 D HA -0.168 4.472 4.640 0.000 0.000 0.193 85 D C 1.956 178.300 176.300 0.073 0.000 0.994 85 D CA 1.132 55.147 54.000 0.025 0.000 0.828 85 D CB -0.274 40.518 40.800 -0.013 0.000 0.963 85 D HN 0.152 nan 8.370 nan 0.000 0.450 86 L N -0.022 121.231 121.223 0.050 0.000 2.127 86 L HA -0.182 4.158 4.340 0.000 0.000 0.211 86 L C 2.248 179.150 176.870 0.053 0.000 1.089 86 L CA 0.289 55.155 54.840 0.044 0.000 0.757 86 L CB -0.149 41.925 42.059 0.025 0.000 0.899 86 L HN 0.084 nan 8.230 nan 0.000 0.434 87 L N -1.061 120.202 121.223 0.067 0.000 2.109 87 L HA -0.171 4.169 4.340 0.000 0.000 0.207 87 L C 2.341 179.212 176.870 0.003 0.000 1.086 87 L CA 1.779 56.635 54.840 0.026 0.000 0.760 87 L CB -0.718 41.354 42.059 0.023 0.000 0.910 87 L HN 0.198 nan 8.230 nan 0.000 0.437 88 H N -2.367 116.705 119.070 0.003 0.000 2.436 88 H HA 0.011 4.567 4.556 0.000 0.000 0.294 88 H C 2.182 177.540 175.328 0.049 0.000 1.048 88 H CA 1.166 57.223 56.048 0.014 0.000 1.353 88 H CB 0.076 29.830 29.762 -0.014 0.000 1.414 88 H HN 0.020 nan 8.280 nan 0.000 0.536 89 V N 0.497 120.499 119.914 0.146 0.000 2.515 89 V HA -0.187 3.933 4.120 0.000 0.000 0.250 89 V C 2.387 178.590 176.094 0.181 0.000 1.058 89 V CA 1.272 63.652 62.300 0.133 0.000 1.064 89 V CB -0.396 31.472 31.823 0.075 0.000 0.675 89 V HN 0.398 nan 8.190 nan 0.000 0.461 90 L N -0.080 121.206 121.223 0.105 0.000 2.023 90 L HA -0.109 4.231 4.340 0.000 0.000 0.205 90 L C 2.649 179.559 176.870 0.066 0.000 1.073 90 L CA 1.740 56.621 54.840 0.068 0.000 0.745 90 L CB -0.576 41.496 42.059 0.022 0.000 0.900 90 L HN 0.357 nan 8.230 nan 0.000 0.435 91 A N -0.280 122.565 122.820 0.042 0.000 1.948 91 A HA -0.322 3.998 4.320 0.000 0.000 0.220 91 A C 2.089 179.736 177.584 0.105 0.000 1.177 91 A CA 1.889 53.941 52.037 0.025 0.000 0.636 91 A CB -0.991 17.977 19.000 -0.052 0.000 0.815 91 A HN 0.517 nan 8.150 nan 0.000 0.449 92 F N 2.093 122.044 119.950 0.002 0.000 2.046 92 F HA -0.238 4.289 4.527 0.000 0.000 0.297 92 F C 2.825 178.632 175.800 0.013 0.000 1.123 92 F CA 2.246 60.258 58.000 0.021 0.000 1.199 92 F CB -0.641 38.380 39.000 0.035 0.000 0.972 92 F HN 0.321 nan 8.300 nan 0.000 0.474 93 S N -0.546 115.177 115.700 0.038 0.000 2.469 93 S HA -0.140 4.330 4.470 0.000 0.000 0.238 93 S C 1.679 176.227 174.600 -0.087 0.000 0.998 93 S CA 0.887 59.037 58.200 -0.083 0.000 0.957 93 S CB -0.635 62.578 63.200 0.022 0.000 0.764 93 S HN 0.466 nan 8.310 nan 0.000 0.514 94 K N 1.011 121.384 120.400 -0.044 0.000 2.404 94 K HA 0.253 4.573 4.320 0.000 0.000 0.194 94 K C 0.141 176.709 176.600 -0.052 0.000 1.023 94 K CA 0.364 56.628 56.287 -0.039 0.000 1.094 94 K CB 0.018 32.507 32.500 -0.018 0.000 0.841 94 K HN 0.350 nan 8.250 nan 0.000 0.523 95 S N 0.741 116.385 115.700 -0.093 0.000 3.581 95 S HA -0.172 4.298 4.470 0.000 0.000 0.354 95 S C 0.424 175.014 174.600 -0.017 0.000 1.059 95 S CA 0.934 59.079 58.200 -0.091 0.000 1.060 95 S CB -2.386 60.755 63.200 -0.098 0.000 0.908 95 S HN 0.615 nan 8.310 nan 0.000 0.475 96 c N 0.176 118.787 118.600 0.019 0.000 2.822 96 c HA 0.921 5.491 4.570 0.000 0.000 0.341 96 c C -0.047 174.114 174.090 0.117 0.000 1.301 96 c CA -1.003 55.362 56.329 0.059 0.000 1.706 96 c CB 1.577 44.107 42.510 0.034 0.000 2.178 96 c HN 0.672 nan 8.230 nan 0.000 0.481 97 H N 0.898 119.968 119.070 0.002 0.000 2.466 97 H HA 0.619 5.175 4.556 0.000 0.000 0.338 97 H C -1.723 173.593 175.328 -0.020 0.000 1.091 97 H CA -1.028 55.026 56.048 0.009 0.000 1.207 97 H CB 1.038 30.815 29.762 0.024 0.000 1.466 97 H HN 0.786 nan 8.280 nan 0.000 0.493 98 L N 6.460 127.480 121.223 -0.338 0.000 2.262 98 L HA 0.319 4.659 4.340 0.000 0.000 0.288 98 L C -2.140 174.523 176.870 -0.346 0.000 1.035 98 L CA -1.904 52.688 54.840 -0.413 0.000 0.820 98 L CB 1.378 43.157 42.059 -0.467 0.000 1.204 98 L HN 0.459 nan 8.230 nan 0.000 0.424 99 P HA -0.021 nan 4.420 nan 0.000 0.270 99 P C -0.353 176.944 177.300 -0.005 0.000 1.227 99 P CA -0.303 62.708 63.100 -0.148 0.000 0.788 99 P CB 0.564 32.207 31.700 -0.095 0.000 0.926 100 E N 0.555 120.784 120.200 0.049 0.000 2.324 100 E HA 0.317 4.667 4.350 0.000 0.000 0.271 100 E C -0.312 176.309 176.600 0.035 0.000 1.028 100 E CA -0.581 55.851 56.400 0.053 0.000 0.890 100 E CB 0.319 30.048 29.700 0.048 0.000 1.004 100 E HN 0.453 nan 8.360 nan 0.000 0.431 101 A N 3.691 126.534 122.820 0.038 0.000 2.445 101 A HA 0.192 4.512 4.320 0.000 0.000 0.242 101 A C -0.016 177.579 177.584 0.019 0.000 1.075 101 A CA -0.312 51.742 52.037 0.028 0.000 0.777 101 A CB 0.563 19.585 19.000 0.035 0.000 1.013 101 A HN 0.647 nan 8.150 nan 0.000 0.493 102 S N 0.340 116.047 115.700 0.013 0.000 2.601 102 S HA 0.568 5.038 4.470 0.000 0.000 0.271 102 S C 0.553 175.154 174.600 0.002 0.000 1.305 102 S CA 0.024 58.227 58.200 0.005 0.000 1.022 102 S CB 1.372 64.570 63.200 -0.002 0.000 0.940 102 S HN 1.155 nan 8.310 nan 0.000 0.525 103 G N 0.643 109.442 108.800 -0.000 0.000 2.432 103 G HA2 0.604 4.565 3.960 0.000 0.000 0.331 103 G HA3 0.604 4.565 3.960 0.000 0.000 0.331 103 G C -0.934 173.962 174.900 -0.008 0.000 1.170 103 G CA -0.903 44.196 45.100 -0.003 0.000 0.943 103 G HN 0.599 nan 8.290 nan 0.000 0.483 104 L N 0.883 122.100 121.223 -0.010 0.000 2.331 104 L HA 0.261 4.601 4.340 0.000 0.000 0.278 104 L C 1.603 178.469 176.870 -0.007 0.000 1.106 104 L CA -0.281 54.551 54.840 -0.012 0.000 0.824 104 L CB 1.775 43.825 42.059 -0.015 0.000 1.142 104 L HN 0.760 nan 8.230 nan 0.000 0.443 105 E N 0.975 121.171 120.200 -0.007 0.000 2.285 105 E HA -0.052 4.298 4.350 0.000 0.000 0.194 105 E C -0.053 176.545 176.600 -0.003 0.000 0.997 105 E CA 0.706 57.103 56.400 -0.004 0.000 0.845 105 E CB 0.458 30.155 29.700 -0.004 0.000 0.782 105 E HN 0.781 nan 8.360 nan 0.000 0.491 106 T N -2.692 111.859 114.554 -0.004 0.000 2.916 106 T HA 0.321 4.671 4.350 0.000 0.000 0.305 106 T C 0.072 174.770 174.700 -0.003 0.000 1.119 106 T CA -0.798 61.301 62.100 -0.002 0.000 1.008 106 T CB 1.323 70.190 68.868 -0.002 0.000 1.129 106 T HN -0.106 nan 8.240 nan 0.000 0.480 107 L N 1.470 122.693 121.223 0.000 0.000 2.592 107 L HA 0.265 4.606 4.340 0.000 0.000 0.227 107 L C 1.713 178.585 176.870 0.003 0.000 1.127 107 L CA 0.703 55.544 54.840 0.001 0.000 0.884 107 L CB -0.657 41.407 42.059 0.007 0.000 1.065 107 L HN 0.717 nan 8.230 nan 0.000 0.457 108 D N -0.812 119.589 120.400 0.002 0.000 2.219 108 D HA -0.121 4.519 4.640 0.000 0.000 0.205 108 D C 2.146 178.447 176.300 0.001 0.000 0.970 108 D CA 1.407 55.409 54.000 0.003 0.000 0.851 108 D CB 0.165 40.966 40.800 0.002 0.000 0.943 108 D HN 0.392 nan 8.370 nan 0.000 0.488 109 S N 0.313 116.011 115.700 -0.003 0.000 2.428 109 S HA -0.049 4.421 4.470 0.000 0.000 0.230 109 S C 1.840 176.436 174.600 -0.005 0.000 1.014 109 S CA 0.229 58.425 58.200 -0.006 0.000 0.957 109 S CB -0.112 63.080 63.200 -0.012 0.000 0.784 109 S HN 0.109 nan 8.310 nan 0.000 0.499 110 L N 2.219 123.440 121.223 -0.004 0.000 2.551 110 L HA 0.159 4.499 4.340 0.000 0.000 0.228 110 L C 2.421 179.297 176.870 0.009 0.000 1.153 110 L CA 0.963 55.802 54.840 -0.001 0.000 0.851 110 L CB -2.152 39.906 42.059 -0.001 0.000 0.959 110 L HN 0.471 nan 8.230 nan 0.000 0.451 111 G N 0.535 109.341 108.800 0.010 0.000 2.553 111 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 111 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 111 G C 1.622 176.534 174.900 0.019 0.000 1.195 111 G CA 0.890 45.999 45.100 0.016 0.000 0.779 111 G HN 0.437 nan 8.290 nan 0.000 0.577 112 G N 0.427 109.236 108.800 0.015 0.000 2.476 112 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 112 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 112 G C 1.916 176.830 174.900 0.022 0.000 1.164 112 G CA 2.505 47.616 45.100 0.018 0.000 0.768 112 G HN 0.966 nan 8.290 nan 0.000 0.560 113 V N -2.117 117.809 119.914 0.020 0.000 2.871 113 V HA 0.182 4.302 4.120 0.000 0.000 0.256 113 V C 2.249 178.362 176.094 0.033 0.000 1.082 113 V CA 0.791 63.107 62.300 0.026 0.000 1.105 113 V CB -0.200 31.636 31.823 0.022 0.000 0.713 113 V HN 0.137 nan 8.190 nan 0.000 0.473 114 L N -0.342 120.901 121.223 0.033 0.000 2.585 114 L HA 0.427 4.767 4.340 0.000 0.000 0.226 114 L C 0.833 177.728 176.870 0.042 0.000 1.113 114 L CA 0.410 55.273 54.840 0.039 0.000 0.876 114 L CB -0.524 41.559 42.059 0.040 0.000 1.072 114 L HN 0.355 nan 8.230 nan 0.000 0.468 115 E N 0.493 120.718 120.200 0.041 0.000 2.266 115 E HA 0.693 5.043 4.350 0.000 0.000 0.277 115 E C -0.421 176.217 176.600 0.063 0.000 1.018 115 E CA -0.249 56.181 56.400 0.050 0.000 0.840 115 E CB 1.987 31.711 29.700 0.040 0.000 1.082 115 E HN 0.050 nan 8.360 nan 0.000 0.395 116 A N 1.426 124.299 122.820 0.089 0.000 2.577 116 A HA 0.453 4.773 4.320 0.000 0.000 0.297 116 A C -0.549 177.116 177.584 0.134 0.000 1.060 116 A CA -0.790 51.324 52.037 0.129 0.000 0.697 116 A CB 1.001 20.111 19.000 0.183 0.000 1.281 116 A HN 0.547 nan 8.150 nan 0.000 0.402 117 S N 0.858 116.621 115.700 0.105 0.000 2.528 117 S HA 0.519 4.989 4.470 0.000 0.000 0.277 117 S C 1.144 175.740 174.600 -0.007 0.000 1.297 117 S CA 0.471 58.698 58.200 0.046 0.000 1.052 117 S CB 0.986 64.202 63.200 0.026 0.000 0.917 117 S HN 2.698 nan 8.310 nan 0.000 0.492 118 G N 0.948 109.698 108.800 -0.083 0.000 2.162 118 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 118 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 118 G C -0.384 174.243 174.900 -0.456 0.000 0.976 118 G CA 0.401 45.341 45.100 -0.266 0.000 0.655 118 G HN 0.808 nan 8.290 nan 0.000 0.533 119 Y N 0.434 120.737 120.300 0.004 0.000 2.470 119 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 119 Y C 0.555 176.459 175.900 0.006 0.000 1.021 119 Y CA -0.730 57.372 58.100 0.003 0.000 1.025 119 Y CB 1.783 40.246 38.460 0.004 0.000 1.266 119 Y HN 0.446 nan 8.280 nan 0.000 0.448 120 S N -0.986 114.824 115.700 0.184 0.000 2.603 120 S HA 0.151 4.621 4.470 0.000 0.000 0.268 120 S C 1.160 175.814 174.600 0.091 0.000 1.317 120 S CA 0.061 58.323 58.200 0.103 0.000 1.012 120 S CB 1.264 64.508 63.200 0.073 0.000 0.926 120 S HN 0.841 nan 8.310 nan 0.000 0.539 121 T N -0.899 113.693 114.554 0.063 0.000 2.915 121 T HA -0.093 4.257 4.350 0.000 0.000 0.269 121 T C 1.180 175.906 174.700 0.045 0.000 1.071 121 T CA 1.327 63.458 62.100 0.052 0.000 1.132 121 T CB -0.642 68.252 68.868 0.044 0.000 0.878 121 T HN 0.656 nan 8.240 nan 0.000 0.479 122 E N 0.851 121.076 120.200 0.042 0.000 2.077 122 E HA 0.000 4.350 4.350 0.000 0.000 0.193 122 E C 2.281 178.895 176.600 0.023 0.000 0.989 122 E CA 0.857 57.276 56.400 0.032 0.000 0.800 122 E CB -0.761 28.956 29.700 0.028 0.000 0.746 122 E HN 0.387 nan 8.360 nan 0.000 0.452 123 V N -0.079 119.855 119.914 0.034 0.000 2.453 123 V HA -0.170 3.950 4.120 0.000 0.000 0.247 123 V C 1.890 177.962 176.094 -0.038 0.000 1.048 123 V CA 1.188 63.496 62.300 0.014 0.000 1.049 123 V CB 0.001 31.865 31.823 0.069 0.000 0.672 123 V HN 0.141 nan 8.190 nan 0.000 0.457 124 V N 0.705 120.603 119.914 -0.027 0.000 2.358 124 V HA -0.143 3.977 4.120 0.000 0.000 0.246 124 V C 2.831 178.921 176.094 -0.006 0.000 1.047 124 V CA 1.919 64.187 62.300 -0.054 0.000 1.035 124 V CB -1.323 30.489 31.823 -0.017 0.000 0.658 124 V HN 0.610 nan 8.190 nan 0.000 0.452 125 A N -0.044 122.794 122.820 0.030 0.000 1.877 125 A HA -0.133 4.187 4.320 0.000 0.000 0.216 125 A C 2.205 179.795 177.584 0.011 0.000 1.186 125 A CA 1.755 53.837 52.037 0.076 0.000 0.620 125 A CB -0.554 18.499 19.000 0.089 0.000 0.822 125 A HN 0.497 nan 8.150 nan 0.000 0.443 126 L N -0.479 120.725 121.223 -0.031 0.000 2.217 126 L HA -0.090 4.250 4.340 0.000 0.000 0.211 126 L C 2.662 179.470 176.870 -0.103 0.000 1.107 126 L CA 1.055 55.844 54.840 -0.084 0.000 0.783 126 L CB -0.223 41.802 42.059 -0.057 0.000 0.919 126 L HN 0.315 nan 8.230 nan 0.000 0.442 127 S N -0.521 115.130 115.700 -0.081 0.000 2.395 127 S HA -0.061 4.409 4.470 0.000 0.000 0.225 127 S C 2.052 176.610 174.600 -0.070 0.000 1.027 127 S CA 0.777 58.922 58.200 -0.092 0.000 0.965 127 S CB -0.044 63.079 63.200 -0.128 0.000 0.812 127 S HN 0.351 nan 8.310 nan 0.000 0.482 128 R N 0.600 121.083 120.500 -0.029 0.000 2.066 128 R HA -0.020 4.320 4.340 0.000 0.000 0.232 128 R C 2.332 178.607 176.300 -0.042 0.000 1.131 128 R CA 1.132 57.260 56.100 0.046 0.000 0.955 128 R CB -0.671 29.738 30.300 0.180 0.000 0.851 128 R HN 0.274 nan 8.270 nan 0.000 0.432 129 L N 1.581 122.615 121.223 -0.314 0.000 2.043 129 L HA -0.242 4.098 4.340 0.000 0.000 0.212 129 L C 2.300 178.960 176.870 -0.351 0.000 1.075 129 L CA 1.855 56.230 54.840 -0.775 0.000 0.752 129 L CB -0.670 40.874 42.059 -0.859 0.000 0.891 129 L HN 0.189 nan 8.230 nan 0.000 0.432 130 Q N -1.013 118.668 119.800 -0.200 0.000 2.124 130 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 130 Q C 2.033 178.000 176.000 -0.054 0.000 0.977 130 Q CA 1.470 57.206 55.803 -0.112 0.000 0.850 130 Q CB -0.383 28.305 28.738 -0.083 0.000 0.901 130 Q HN 0.659 nan 8.270 nan 0.000 0.429 131 G N -0.187 108.594 108.800 -0.031 0.000 2.433 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 131 G C 1.487 176.413 174.900 0.044 0.000 1.186 131 G CA 0.898 46.017 45.100 0.032 0.000 0.779 131 G HN 0.367 nan 8.290 nan 0.000 0.543 132 S N 0.654 116.372 115.700 0.029 0.000 2.365 132 S HA -0.084 4.386 4.470 0.000 0.000 0.225 132 S C 2.322 176.920 174.600 -0.004 0.000 1.039 132 S CA 1.110 59.334 58.200 0.041 0.000 1.033 132 S CB -0.342 62.935 63.200 0.129 0.000 0.887 132 S HN 0.302 nan 8.310 nan 0.000 0.447 133 L N 1.076 122.274 121.223 -0.041 0.000 2.046 133 L HA -0.188 4.152 4.340 0.000 0.000 0.208 133 L C 2.703 179.575 176.870 0.002 0.000 1.077 133 L CA 1.355 56.172 54.840 -0.037 0.000 0.747 133 L CB -0.538 41.484 42.059 -0.060 0.000 0.896 133 L HN 0.364 nan 8.230 nan 0.000 0.432 134 Q N -0.730 119.093 119.800 0.038 0.000 2.291 134 Q HA -0.196 4.144 4.340 0.000 0.000 0.205 134 Q C 1.641 177.758 176.000 0.195 0.000 0.970 134 Q CA 1.063 56.930 55.803 0.107 0.000 0.876 134 Q CB 0.003 28.807 28.738 0.110 0.000 0.935 134 Q HN 0.388 nan 8.270 nan 0.000 0.455 135 D N 0.372 120.845 120.400 0.122 0.000 2.103 135 D HA -0.083 4.557 4.640 0.000 0.000 0.199 135 D C 1.742 177.863 176.300 -0.298 0.000 0.978 135 D CA 1.143 55.179 54.000 0.060 0.000 0.829 135 D CB 0.081 40.904 40.800 0.037 0.000 0.981 135 D HN 0.179 nan 8.370 nan 0.000 0.464 136 M N -0.059 119.431 119.600 -0.183 0.000 2.159 136 M HA -0.121 4.359 4.480 0.000 0.000 0.263 136 M C 2.371 178.557 176.300 -0.190 0.000 1.063 136 M CA 0.716 55.884 55.300 -0.219 0.000 1.110 136 M CB -0.191 32.339 32.600 -0.117 0.000 1.374 136 M HN 0.073 nan 8.290 nan 0.000 0.411 137 L N 0.644 121.828 121.223 -0.064 0.000 1.997 137 L HA -0.255 4.085 4.340 0.000 0.000 0.216 137 L C 2.602 179.511 176.870 0.065 0.000 1.074 137 L CA 2.143 56.997 54.840 0.024 0.000 0.763 137 L CB -0.561 41.555 42.059 0.096 0.000 0.890 137 L HN 0.670 nan 8.230 nan 0.000 0.434 138 W N -0.661 120.639 121.300 0.000 0.000 2.640 138 W HA -0.034 4.626 4.660 -0.000 0.000 0.268 138 W C 1.813 178.332 176.519 -0.000 0.000 1.263 138 W CA 0.002 57.348 57.345 0.001 0.000 1.344 138 W CB -0.812 28.649 29.460 0.002 0.000 1.093 138 W HN 0.251 nan 8.180 nan 0.000 0.603 139 Q N 1.283 120.613 119.800 -0.783 0.000 2.172 139 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 139 Q C 2.486 178.311 176.000 -0.291 0.000 0.964 139 Q CA 1.509 56.870 55.803 -0.737 0.000 0.855 139 Q CB -0.281 27.924 28.738 -0.889 0.000 0.918 139 Q HN 0.345 nan 8.270 nan 0.000 0.444 140 L N 0.614 121.717 121.223 -0.201 0.000 2.191 140 L HA -0.189 4.151 4.340 0.000 0.000 0.212 140 L C 1.225 178.068 176.870 -0.045 0.000 1.103 140 L CA 0.760 55.538 54.840 -0.102 0.000 0.769 140 L CB -0.214 41.801 42.059 -0.073 0.000 0.908 140 L HN 0.113 nan 8.230 nan 0.000 0.438 141 D N -0.204 120.191 120.400 -0.009 0.000 2.348 141 D HA -0.025 4.615 4.640 0.000 0.000 0.216 141 D C 1.818 178.140 176.300 0.037 0.000 0.970 141 D CA 0.778 54.798 54.000 0.035 0.000 0.889 141 D CB 0.123 40.974 40.800 0.086 0.000 0.912 141 D HN 0.278 nan 8.370 nan 0.000 0.524 142 L N -0.162 121.069 121.223 0.013 0.000 2.653 142 L HA 0.142 4.482 4.340 0.000 0.000 0.231 142 L C 0.086 176.950 176.870 -0.009 0.000 1.153 142 L CA -0.175 54.677 54.840 0.019 0.000 0.933 142 L CB -0.124 41.948 42.059 0.022 0.000 1.175 142 L HN -0.217 nan 8.230 nan 0.000 0.473 143 S N 1.083 116.772 115.700 -0.020 0.000 3.310 143 S HA -0.088 4.382 4.470 0.000 0.000 0.381 143 S C -1.836 172.743 174.600 -0.035 0.000 0.908 143 S CA -0.375 57.810 58.200 -0.024 0.000 1.333 143 S CB -1.278 61.916 63.200 -0.010 0.000 0.931 143 S HN 0.365 nan 8.310 nan 0.000 0.570 144 P HA 0.234 nan 4.420 nan 0.000 0.270 144 P C 1.103 178.372 177.300 -0.051 0.000 1.227 144 P CA -0.060 62.999 63.100 -0.068 0.000 0.788 144 P CB 0.275 31.913 31.700 -0.103 0.000 0.926 145 G N -0.309 108.462 108.800 -0.047 0.000 2.527 145 G HA2 0.179 4.139 3.960 0.000 0.000 0.279 145 G HA3 0.179 4.139 3.960 0.000 0.000 0.279 145 G C -0.089 174.785 174.900 -0.045 0.000 1.374 145 G CA -0.368 44.710 45.100 -0.036 0.000 1.053 145 G HN 0.715 nan 8.290 nan 0.000 0.539 146 c N 0.000 118.578 118.600 -0.037 0.000 2.653 146 c HA 0.000 4.570 4.570 0.000 0.000 0.325 146 c CA 0.000 56.298 56.329 -0.051 0.000 1.963 146 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 146 c HN 0.000 nan 8.230 nan 0.000 0.568